2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one

C11H17N3O6S — CID 136795273

IUPAC2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O6S/c1-21-11-13-5(2-6(16)14-11)12-10-9(19)8(18)7(17)4(3-15)20-10/h2,4,7-10,15,17-19H,3H2,1H3,(H2,12,13,14,16)/t4-,7-,8+,9-,10-/m1/s1
InChIKeyXBUKSMTYONJOSY-PMZAMSJHSA-N
MW319.34 g/mol
LogP-2.30
Rot. Bonds4

About 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one

2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136795273) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136795273
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O6S/c1-21-11-13-5(2-6(16)14-11)12-10-9(19)8(18)7(17)4(3-15)20-10/h2,4,7-10,15,17-19H,3H2,1H3,(H2,12,13,14,16)/t4-,7-,8+,9-,10-/m1/s1
InChIKeyXBUKSMTYONJOSY-PMZAMSJHSA-N
XLogP-2.30
TPSA147.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one (CID 136795273) is 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one is CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is XBUKSMTYONJOSY-PMZAMSJHSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-21-11-13-5(2-6(16)14-11)12-10-9(19)8(18)7(17)4(3-15)20-10/h2,4,7-10,15,17-19H,3H2,1H3,(H2,12,13,14,16)/t4-,7-,8+,9-,10-/m1/s1.
What are the key properties of 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one?
2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 319.34 g/mol, XLogP of -2.30, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136795273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).